HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | P21/c (14) | 9.604 | 10.360 | 15.541 | 90.00 | 97.95 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.351 | 9.812 | 15.321 | 90.00 | 96.95 | 90.00 | -1026.998 eV | 1.65% | Download CIF |
| MACE-OFF | P21/c (14) | 9.511 | 9.896 | 15.358 | 90.00 | 97.58 | 90.00 | -116309.151 kJ/mol | 1.14% | Download CIF |
| UMA Best | P21/c (14) | 9.540 | 10.207 | 15.503 | 90.00 | 97.57 | 90.00 | -1022.122 eV | 0.43% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.369 | 9.624 | 15.273 | 90.00 | 96.02 | 90.00 | -1027.038 eV | 2.06% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.595 | 9.702 | 15.146 | 90.00 | 97.34 | 90.00 | -116309.177 kJ/mol | 1.55% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.575 | 10.122 | 15.508 | 90.00 | 97.29 | 90.00 | -1022.098 eV | 0.53% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.